JW8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C13 | sing | 1.54Å | 1.53Å | |
| C12 | N11 | sing | 1.48Å | 1.45Å | |
| O15 | S10 | doub | 1.42Å | 1.44Å | |
| C13 | C14 | sing | 1.54Å | 1.53Å | |
| N11 | S10 | sing | 1.66Å | 1.54Å | |
| N11 | C14 | sing | 1.48Å | 1.46Å | |
| C6 | C5 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.41Å | Aromatic |
| S10 | C1 | sing | 1.76Å | 1.64Å | |
| S10 | O16 | doub | 1.42Å | 1.44Å | |
| C5 | C4 | sing | 1.39Å | 1.41Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.41Å | Aromatic |
| O9 | B7 | sing | 1.42Å | 1.51Å | |
| C4 | B7 | sing | 1.57Å | 1.56Å | |
| C4 | C3 | doub | 1.39Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| B7 | O8 | sing | 1.42Å | 1.51Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| O8 | H5 | sing | 0.97Å | 0.95Å | |
| O9 | H6 | sing | 0.97Å | 0.95Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | N11 | 84.3° | 86.1° |
| C12 | C13 | C14 | 92.3° | 86.4° |
| C13 | C12 | H7 | 115.3° | 113.8° |
| C13 | C12 | H8 | 115.3° | 113.8° |
| C12 | C13 | H9 | 113.6° | 113.7° |
| C12 | C13 | H10 | 113.6° | 113.8° |
| C12 | N11 | S10 | 130.3° | 134.5° |
| C12 | N11 | C14 | 98.9° | 91.0° |
| N11 | C12 | H7 | 115.4° | 113.6° |
| N11 | C12 | H8 | 115.4° | 113.9° |
| O15 | S10 | N11 | 105.0° | 106.4° |
| O15 | S10 | C1 | 107.2° | 106.4° |
| O15 | S10 | O16 | 108.2° | 123.1° |
| C13 | C14 | N11 | 84.3° | 86.2° |
| C14 | C13 | H9 | 113.6° | 113.8° |
| C14 | C13 | H10 | 113.6° | 113.5° |
| C13 | C14 | H11 | 115.4° | 113.7° |
| C13 | C14 | H12 | 115.3° | 113.8° |
| S10 | N11 | C14 | 130.7° | 134.5° |
| N11 | S10 | C1 | 116.8° | 107.2° |
| N11 | S10 | O16 | 110.1° | 106.4° |
| N11 | C14 | H11 | 115.3° | 113.7° |
| N11 | C14 | H12 | 115.4° | 113.8° |
| C5 | C6 | C1 | 121.6° | 120.2° |
| C6 | C5 | C4 | 121.3° | 119.8° |
| C6 | C5 | H3 | 119.4° | 120.1° |
| C5 | C6 | H4 | 119.2° | 120.0° |
| C6 | C1 | S10 | 120.6° | 119.9° |
| C6 | C1 | C2 | 117.0° | 120.2° |
| C1 | C6 | H4 | 119.2° | 119.9° |
| C1 | S10 | O16 | 109.1° | 106.4° |
| S10 | C1 | C2 | 122.4° | 119.9° |
| C5 | C4 | B7 | 122.1° | 120.1° |
| C5 | C4 | C3 | 117.0° | 119.8° |
| C4 | C5 | H3 | 119.4° | 120.1° |
| C1 | C2 | C3 | 121.3° | 120.1° |
| C1 | C2 | H1 | 119.4° | 119.9° |
| O9 | B7 | C4 | 111.6° | 120.0° |
| O9 | B7 | O8 | 112.6° | 120.0° |
| B7 | O9 | H6 | 109.5° | 114.0° |
| B7 | C4 | C3 | 120.6° | 120.1° |
| C4 | B7 | O8 | 114.6° | 120.0° |
| C4 | C3 | C2 | 121.8° | 119.9° |
| C4 | C3 | H2 | 119.1° | 120.1° |
| C3 | C2 | H1 | 119.3° | 120.0° |
| C2 | C3 | H2 | 119.1° | 120.0° |
| B7 | O8 | H5 | 109.5° | 114.0° |
| H7 | C12 | H8 | 109.5° | 113.1° |
| H9 | C13 | H10 | 109.5° | 113.0° |
| H11 | C14 | H12 | 109.5° | 113.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | N11 | H7 | 115.4° | 114.3° |
| C13 | C12 | N11 | H8 | 115.4° | 114.3° |
| C12 | C13 | C14 | H9 | 117.0° | 114.4° |
| C12 | C13 | C14 | H10 | 117.0° | 114.4° |
| C13 | C12 | N11 | S10 | 172.2° | 155.4° |
| C13 | C12 | N11 | C14 | 3.6° | 24.4° |
| C13 | C12 | H7 | H8 | 132.0° | 131.8° |
| C12 | C13 | H9 | H10 | 128.1° | 131.7° |
| C12 | C13 | C14 | H11 | 112.0° | 137.7° |
| C12 | C13 | C14 | H12 | 118.8° | 90.9° |
| C12 | N11 | S10 | O15 | 47.6° | 156.8° |
| C12 | N11 | S10 | C14 | 174.6° | 179.7° |
| C12 | N11 | S10 | C1 | 71.0° | 89.7° |
| C12 | N11 | S10 | O16 | 163.9° | 23.9° |
| N11 | C12 | H7 | H8 | 132.1° | 131.8° |
| N11 | C12 | C13 | H9 | 120.4° | 138.0° |
| N11 | C12 | C13 | H10 | 113.7° | 90.7° |
| C12 | N11 | C14 | H11 | 111.8° | 138.7° |
| C12 | N11 | C14 | H12 | 119.0° | 89.9° |
| O15 | S10 | N11 | C1 | 118.6° | 113.5° |
| O15 | S10 | N11 | O16 | 116.3° | 132.9° |
| O15 | S10 | N11 | C14 | 127.0° | 23.5° |
| O15 | S10 | C1 | C6 | 46.2° | 23.3° |
| O15 | S10 | C1 | O16 | 117.0° | 132.9° |
| O15 | S10 | C1 | C2 | 132.3° | 156.4° |
| C13 | C14 | N11 | S10 | 172.2° | 155.3° |
| C13 | C14 | N11 | H11 | 115.4° | 114.3° |
| C13 | C14 | N11 | H12 | 115.4° | 114.4° |
| C14 | C13 | C12 | H7 | 118.8° | 90.7° |
| C14 | C13 | C12 | H8 | 112.0° | 137.9° |
| C14 | C13 | H9 | H10 | 128.1° | 131.4° |
| C13 | C14 | H11 | H12 | 132.1° | 131.8° |
| N11 | S10 | C1 | C6 | 71.2° | 90.2° |
| N11 | S10 | C1 | O16 | 125.6° | 113.6° |
| N11 | S10 | C1 | C2 | 110.3° | 90.0° |
| S10 | N11 | C12 | H7 | 56.8° | 90.3° |
| S10 | N11 | C12 | H8 | 72.4° | 41.1° |
| S10 | N11 | C14 | H11 | 72.4° | 41.0° |
| S10 | N11 | C14 | H12 | 56.8° | 90.3° |
| C14 | N11 | S10 | C1 | 114.4° | 90.0° |
| C14 | N11 | S10 | O16 | 10.7° | 156.4° |
| C14 | N11 | C12 | H7 | 119.0° | 89.9° |
| C14 | N11 | C12 | H8 | 111.8° | 138.7° |
| N11 | C14 | C13 | H9 | 120.4° | 137.9° |
| N11 | C14 | C13 | H10 | 113.6° | 91.0° |
| N11 | C14 | H11 | H12 | 132.1° | 131.7° |
| C5 | C6 | C1 | H4 | 180.0° | 179.9° |
| C5 | C6 | C1 | S10 | 179.4° | 179.7° |
| C6 | C5 | C4 | H3 | 180.0° | 180.0° |
| C5 | C6 | C1 | C2 | 0.9° | 0.0° |
| C6 | C5 | C4 | B7 | 176.6° | 179.9° |
| C6 | C5 | C4 | C3 | 3.2° | 0.0° |
| C6 | C1 | S10 | C2 | 178.4° | 179.8° |
| C6 | C1 | S10 | O16 | 163.2° | 156.2° |
| C1 | C6 | C5 | C4 | 1.5° | 0.0° |
| C6 | C1 | C2 | C3 | 1.5° | 0.0° |
| C6 | C1 | C2 | H1 | 178.4° | 180.0° |
| C1 | C6 | C5 | H3 | 178.5° | 180.0° |
| S10 | C1 | C2 | C3 | 180.0° | 179.8° |
| S10 | C1 | C2 | H1 | 0.1° | 0.2° |
| S10 | C1 | C6 | H4 | 0.5° | 0.2° |
| O16 | S10 | C1 | C2 | 15.3° | 23.6° |
| C5 | C4 | B7 | O9 | 34.2° | 0.1° |
| C5 | C4 | B7 | C3 | 173.2° | 179.9° |
| C5 | C4 | C3 | C2 | 2.6° | 0.1° |
| C5 | C4 | B7 | O8 | 163.8° | 180.0° |
| C5 | C4 | C3 | H2 | 177.4° | 180.0° |
| C4 | C5 | C6 | H4 | 178.5° | 179.9° |
| C1 | C2 | C3 | C4 | 0.2° | 0.1° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | H2 | 179.8° | 180.0° |
| C2 | C1 | C6 | H4 | 179.1° | 179.9° |
| O9 | B7 | C4 | O8 | 129.5° | 179.9° |
| O9 | B7 | C4 | C3 | 138.9° | 180.0° |
| O9 | B7 | O8 | H5 | 180.0° | 0.1° |
| B7 | C4 | C3 | C2 | 176.1° | 180.0° |
| B7 | C4 | C3 | H2 | 3.9° | 0.0° |
| B7 | C4 | C5 | H3 | 3.4° | 0.1° |
| C4 | B7 | O8 | H5 | 51.0° | 180.0° |
| C4 | B7 | O9 | H6 | 180.0° | 180.0° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C3 | C4 | B7 | O8 | 9.4° | 0.0° |
| C4 | C3 | C2 | H1 | 179.8° | 179.9° |
| C3 | C4 | C5 | H3 | 176.8° | 180.0° |
| O8 | B7 | O9 | H6 | 49.5° | 0.1° |
| H1 | C2 | C3 | H2 | 0.2° | 0.0° |
| H3 | C5 | C6 | H4 | 1.5° | 0.1° |
| H7 | C12 | C13 | H9 | 124.2° | 23.9° |
| H7 | C12 | C13 | H10 | 1.7° | 155.2° |
| H8 | C12 | C13 | H9 | 5.0° | 107.6° |
| H8 | C12 | C13 | H10 | 130.9° | 23.7° |
| H9 | C13 | C14 | H11 | 5.0° | 107.9° |
| H9 | C13 | C14 | H12 | 124.2° | 23.5° |
| H10 | C13 | C14 | H11 | 131.0° | 23.2° |
| H10 | C13 | C14 | H12 | 1.7° | 154.7° |
